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Li6MgPd2

Alexandria ALEX

Alex-ID: agm005690878 · Space group: C2/m (#12)

Basic Information

Formula
Li6MgPd2
Alex-ID
agm005690878
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.40
ų
Cell a
2.9817
Å
Cell b
7.2505
Å
Cell c
7.7592
Å
α angle
62.15
°
β angle
85.71
°
γ angle
80.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6MgPd2
Li
6.00 · 66.7%
Mg
1.00 · 11.1%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0615
eV/atom
Formation energy
-0.2518
eV/atom
Corrected total energy
-25.7292
eV
Raw total energy
-25.7292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0396
eV
DOS at Fermi level
3.0348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_733_spg12

Decomposition

Li3Mg3Pd2 Li15Pd4

Computed at

2023-07-08 12:57:58.696974

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690878).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005690878
data_agm005690878
_cell_length_a     2.98165
_cell_length_b     7.25047
_cell_length_c     7.75915
_cell_angle_alpha  62.14596
_cell_angle_beta   85.71472
_cell_angle_gamma  80.79719
_cell_volume       146.39721
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.16391 0.85124 0.65396 1.00000
  Li2 Li 0.83609 0.14876 0.34604 1.00000
  Li3 Li 0.33910 0.33630 0.00000 1.00000
  Li4 Li 0.16391 0.50520 0.34604 1.00000
  Li5 Li 0.83609 0.49480 0.65396 1.00000
  Li6 Li 0.66090 0.66370 1.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.83775 0.32449 1.00000
  Pd2 Pd 0.50000 0.16225 0.67551 1.00000
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